(3)第三类:内置在ASE包中,且靠Python实现的计算器。 EMT、EAM、Lennard-Jones、Morse和HarmonicCalculator。 (4)第四类:内置在ASE包中的其他计算器。 ase.calculators.checkpoint.CheckpointCalculator、 ase.calculators.fd.FiniteDifferenceCalculator、 ase.calculators.loggingcalc.LoggingCalculator、 ase.calculators.mixi...
通常,calculators通过调用外部电子结构代码或力场代码来工作。要运行计算,我们必须首先创建一个calculator,然后将其附加到Atoms对象。这里我们使用GPAW并设置一些计算参数: from gpaw import GPAW calc = GPAW(mode='lcao', basis='dzp', txt='gpaw.txt', xc='LDA') atoms.calc = calc 不同的电子结构软件具有不...
fromase.optimizeimportBFGS# 创建氢分子h2=molecule('H2')h2.set_calculator(EMT())# 执行几何优化optimizer=BFGS(h2)optimizer.run(fmax=0.05)# 输出优化后的势能optimized_energy=h2.get_potential_energy()print(f'优化后H2分子的势能为:{optimized_energy:.6f}eV') 1. 2. 3. 4. 5. 6. 7. 8. 9....
atoms.set_calculator(calc) #创建优化对象 opt = BFGS(atoms) #进行优化 opt.run(fmax=0.01) ``` 上述代码中,我们使用ASE提供的BFGS优化算法对原子结构进行优化。优化过程中,力的峰值将小于0.01eV/Ang。 三、ASE的应用案例 ASE广泛应用于材料科学、物理学和化学等领域。下面介绍几个ASE在实际应用中的案例。
mol.set_initial_charges(charges=[total_charges/total_atoms,]*total_atoms)mol.set_initial_...
slab.set_calculator(EMT()) #设置计算方法为EMT e_slab = slab.get_potential_energy() molecule = Atoms('2N', positions=[(0., 0., 0.), (0., 0., d)]) molecule.set_calculator(EMT()) e_N2 = molecule.get_potential_energy()
set_calculator(PySCF(atoms=mol, molcell=gto.M(verbose=0), mf_class=scf.RHF, mf_dict={})) print(mol.get_potential_energy()) For more details about PySCF (molcell, mf_class, and mf_dict) please see their documentation ''' PySCF_simple calculator''' from ase import io from ase....
ASE Calculator for DC-DFTB-MD calculator dftb ase Updated Jan 29, 2019 Python dmgdani / helloooo Star 0 Code Issues Pull requests prueba crear repo hola que ase Updated Aug 2, 2021 GardenGroupUO / Organisms_Jupyter_Examples Star 0 Code Issues Pull requests This repository ...
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set_atoms(atoms_with_links) if self.charge_source == "pseudo": try: density = np.array(calc.get_pseudo_density()) except AttributeError: error("The DFT calculator on subsystem "" + self.name + "" doesn't provide pseudo density.") if self.charge_source == "all-electron": try: ...